@MOLECULE HB01A 6 4 2 0 0 SMALL USER_CHARGES @ATOM 1 O1 -0.1077 2.1624 1.9674 O.3 1 1 -0.8739 2 H2 0.4727 1.7638 2.6027 H 1 1 0.4503 3 H3 -0.9321 2.2939 2.4175 H 1 1 0.4502 4 O1 -0.6158 0.0906 -0.1008 O.3 2 2 -0.9253 5 H2 -0.4253 0.8060 0.4974 H 2 2 0.4747 6 H3 -0.3815 0.4113 -0.9601 H 2 2 0.4240 @BOND 1 1 2 1 2 1 3 1 3 4 5 1 4 4 6 1 @SUBSTRUCTURE 1 1 1 2 2 2 @COMMENT COMMENT HOH...OH2 DIMER @MOLECULE HB01B 6 4 2 0 0 SMALL USER_CHARGES @ATOM 1 O1 -0.2311 0.0000 -1.3845 O.3 1 H2O1 -0.8757 2 H2 0.0030 0.0000 -2.3019 H 1 H2O1 0.4280 3 H3 0.5855 0.0000 -0.9008 H 1 H2O1 0.4477 4 O1 0.2311 0.0000 1.3845 O.3 2 H2O2 -0.8757 5 H2 -0.5855 0.0000 0.9008 H 2 H2O2 0.4477 6 H3 -0.0030 0.0000 2.3019 H 2 H2O2 0.4280 @BOND 1 1 2 1 2 1 3 1 3 4 5 1 4 4 6 1 @SUBSTRUCTURE 1 H2O1 1 2 H2O2 2 @COMMENT COMMENT HOH...HOH CYCLIC DIMER, CS @MOLECULE HB02A 9 7 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6707 -0.1607 3.6618 C.3 1 METH -0.1780 2 O2 0.8417 -1.0454 2.5815 O.3 1 METH -0.7467 3 H3 1.1748 0.7581 3.4008 H 1 METH 0.1856 4 H4 -0.3775 0.0576 3.8391 H 1 METH 0.1592 5 H5 1.1126 -0.5569 4.5708 H 1 METH 0.1540 6 H6 0.3888 -1.8580 2.7587 H 1 METH 0.4494 7 O1 -0.1007 0.4516 0.2180 O.3 2 H2O -0.9263 8 H2 0.2246 -0.1072 0.9166 H 2 H2O 0.4795 9 H3 0.6249 0.5521 -0.3818 H 2 H2O 0.4232 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 7 8 1 7 7 9 1 @SUBSTRUCTURE 1 METH 1 2 H2O 2 @COMMENT COMMENT HOH...OHCH3 DIMER @MOLECULE HB02B 9 7 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9501 -0.8771 -1.6994 C.3 1 METH -0.1561 2 O2 -2.2043 0.2362 -1.3121 O.3 1 METH -0.7776 3 H3 -3.8223 -0.5198 -2.2316 H 1 METH 0.1594 4 H4 -2.3925 -1.5348 -2.3639 H 1 METH 0.1311 5 H5 -3.2887 -1.4624 -0.8464 H 1 METH 0.1311 6 H6 -1.4304 -0.0533 -0.8422 H 1 METH 0.4856 7 O1 0.2539 -0.4955 0.1681 O.3 2 H2O -0.8744 8 H2 0.2403 -0.0686 1.0148 H 2 H2O 0.4505 9 H3 1.0045 -0.1402 -0.2896 H 2 H2O 0.4504 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 7 8 1 7 7 9 1 @SUBSTRUCTURE 1 METH 1 2 H2O 2 @COMMENT COMMENT CH3OH...OH2 DIMER @MOLECULE HB03A 12 10 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0888 -0.1261 0.1902 C.3 1 METH -0.1771 2 O2 0.0308 0.0908 1.5787 O.3 1 METH -0.7465 3 H3 1.0486 0.2368 -0.1468 H 1 METH 0.1857 4 H4 0.0107 -1.1807 -0.0543 H 1 METH 0.1581 5 H5 -0.6931 0.4201 -0.3280 H 1 METH 0.1546 6 H6 -0.7921 -0.2308 1.9195 H 1 METH 0.4499 7 C1 3.1636 -0.0850 3.5103 C.3 1 METH -0.1558 8 O2 2.4227 -1.0650 2.8503 O.3 1 METH -0.7784 9 H3 4.0580 -0.5545 3.8990 H 1 METH 0.1593 10 H4 3.4654 0.7213 2.8441 H 1 METH 0.1301 11 H5 2.6182 0.3503 4.3458 H 1 METH 0.1305 12 H6 1.6324 -0.6734 2.4956 H 1 METH 0.4897 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 7 8 1 7 7 9 1 8 7 10 1 9 7 11 1 10 8 12 1 @SUBSTRUCTURE 1 METH 1 @COMMENT COMMENT CH3OH...OHCH3 METHANOL DIMER @MOLECULE HB04A 16 15 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0096 0.0274 0.0783 C.2 1 PHEN 0.4104 2 C2 1.3783 0.0226 0.1172 C.2 1 PHEN -0.3035 3 C3 -0.6935 1.2335 -0.0239 C.2 1 PHEN -0.2538 4 O4 -0.7390 -1.1025 0.1361 O.3 1 PHEN -0.8084 5 C5 2.0719 1.2215 0.0536 C.2 1 PHEN -0.1801 6 H6 1.9068 -0.9112 0.1963 H 1 PHEN 0.2116 7 C7 0.0115 2.4201 -0.0863 C.2 1 PHEN -0.1818 8 H8 -1.7675 1.2188 -0.0527 H 1 PHEN 0.2074 9 H9 -0.1809 -1.8722 0.2045 H 1 PHEN 0.5154 10 C10 1.3993 2.4263 -0.0483 C.2 1 PHEN -0.2304 11 H11 3.1474 1.2070 0.0844 H 1 PHEN 0.1956 12 H12 -0.5268 3.3484 -0.1654 H 1 PHEN 0.1964 13 H13 1.9424 3.3527 -0.0972 H 1 PHEN 0.1913 14 O1 0.7903 -3.5586 0.3466 O.3 2 H2O -0.8814 15 H2 0.6260 -4.0572 1.1364 H 2 H2O 0.4556 16 H3 0.6688 -4.1596 -0.3769 H 2 H2O 0.4556 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 2 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 7 10 2 12 7 12 1 13 10 13 1 14 14 15 1 15 14 16 1 @SUBSTRUCTURE 1 PHEN 1 2 H2O 2 @COMMENT COMMENT C6H5OH...OH2 DIMER @MOLECULE HB04B 16 15 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1227 -0.0622 -0.2532 C.2 1 PHEN 0.4149 2 C2 1.4790 0.0072 0.0126 C.2 1 PHEN -0.2859 3 C3 -0.6462 1.0910 -0.3107 C.2 1 PHEN -0.2654 4 O4 -0.5079 -1.2485 -0.4717 O.3 1 PHEN -0.7910 5 C5 2.0714 1.2437 0.2233 C.2 1 PHEN -0.1828 6 H6 2.0703 -0.8923 0.0549 H 1 PHEN 0.1936 7 C7 -0.0410 2.3155 -0.0998 C.2 1 PHEN -0.1852 8 H8 -1.6979 1.0109 -0.5131 H 1 PHEN 0.2453 9 H9 0.0890 -1.9745 -0.3528 H 1 PHEN 0.4639 10 C10 1.3187 2.4024 0.1680 C.2 1 PHEN -0.2217 11 H11 3.1255 1.2934 0.4303 H 1 PHEN 0.2059 12 H12 -0.6374 3.2093 -0.1428 H 1 PHEN 0.2093 13 H13 1.7803 3.3589 0.3318 H 1 PHEN 0.2020 14 O1 -3.4579 -0.9831 -1.1233 O.3 2 H2O -0.9079 15 H2 -2.5991 -1.2481 -0.8151 H 2 H2O 0.4775 16 H3 -3.3888 -0.9750 -2.0679 H 2 H2O 0.4276 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 2 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 7 10 2 12 7 12 1 13 10 13 1 14 14 15 1 15 14 16 1 @SUBSTRUCTURE 1 PHEN 1 2 H2O 2 @COMMENT COMMENT HOH...OHC6H5 DIMER @MOLECULE HB05A 15 13 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0222 0.1876 -0.0136 C.3 1 TNMA -0.5845 2 C2 0.0251 0.0584 1.4962 C.2 1 TNMA 0.7372 3 O3 1.0543 -0.0329 2.1143 O.2 1 TNMA -0.6227 4 N4 -1.1825 0.0524 2.0891 N.3 1 TNMA -0.8310 5 C5 -1.3086 -0.0652 3.5231 C.3 1 TNMA -0.2659 6 H6 -2.0076 0.1317 1.5376 H 1 TNMA 0.4576 7 H7 -0.9720 0.2637 -0.4357 H 1 TNMA 0.1752 8 H8 0.5963 1.0655 -0.2857 H 1 TNMA 0.1962 9 H9 0.5260 -0.6746 -0.4344 H 1 TNMA 0.1962 10 H10 -0.8137 0.7554 4.0286 H 1 TNMA 0.1806 11 H11 -2.3605 -0.0515 3.7773 H 1 TNMA 0.1601 12 H12 -0.8723 -0.9904 3.8798 H 1 TNMA 0.1810 13 O1 -3.7984 0.2954 0.4135 O.3 2 H2O -0.8823 14 H2 -4.2413 1.0946 0.1615 H 2 H2O 0.4510 15 H3 -4.2966 -0.4145 0.0312 H 2 H2O 0.4510 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 12 13 14 1 13 13 15 1 @SUBSTRUCTURE 1 TNMA 1 2 H2O 2 @COMMENT COMMENT T-NMA...OH2 DIMER @MOLECULE HB05B 15 13 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0505 -0.0096 -0.0525 C.3 1 TNMA -0.5781 2 C2 -0.0067 -0.0959 1.4572 C.2 1 TNMA 0.7589 3 O3 1.0460 -0.2172 2.0361 O.2 1 TNMA -0.6435 4 N4 -1.1877 -0.0336 2.0937 N.3 1 TNMA -0.7834 5 C5 -1.3089 -0.1746 3.5326 C.3 1 TNMA -0.2936 6 H6 -2.0184 -0.0015 1.5513 H 1 TNMA 0.3864 7 H7 -1.0323 0.2263 -0.4447 H 1 TNMA 0.1673 8 H8 0.6547 0.7455 -0.3751 H 1 TNMA 0.2113 9 H9 0.2744 -0.9597 -0.4609 H 1 TNMA 0.2087 10 H10 -0.5649 0.4262 4.0320 H 1 TNMA 0.2266 11 H11 -2.2933 0.1623 3.8286 H 1 TNMA 0.1694 12 H12 -1.1809 -1.2051 3.8444 H 1 TNMA 0.1854 13 O1 1.9482 0.0010 4.8229 O.3 2 H2O -0.9308 14 H2 1.7040 -0.1992 3.9236 H 2 H2O 0.4925 15 H3 2.6590 0.6224 4.7504 H 2 H2O 0.4229 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 12 13 14 1 13 13 15 1 @SUBSTRUCTURE 1 TNMA 1 2 H2O 2 @COMMENT COMMENT HOH...T-NMA DIMER @MOLECULE HB06A 12 10 1 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0939 0.1157 -0.0738 H 1 FORM 0.1496 2 C2 -0.0257 -0.0027 1.0027 C.2 1 FORM 0.5150 3 O3 0.9256 -0.2258 1.7077 O.2 1 FORM -0.6097 4 N4 -1.2859 0.1232 1.4174 N.3 1 FORM -0.9167 5 H5 -2.0146 0.3078 0.7683 H 1 FORM 0.3846 6 H6 -1.5135 0.0328 2.3924 H 1 FORM 0.4772 7 H1 -0.8463 -0.5328 6.1529 H 1 FORM 0.1496 8 C2 -0.7267 -0.4150 5.0764 C.2 1 FORM 0.5150 9 O3 -1.6780 -0.1922 4.3713 O.2 1 FORM -0.6097 10 N4 0.5335 -0.5412 4.6617 N.3 1 FORM -0.9167 11 H5 1.2623 -0.7252 5.3110 H 1 FORM 0.3846 12 H6 0.7612 -0.4511 3.6867 H 1 FORM 0.4772 @BOND 1 1 2 1 2 2 3 2 3 2 4 am 4 4 5 1 5 4 6 1 6 7 8 1 7 8 9 2 8 8 10 am 9 10 11 1 10 10 12 1 @SUBSTRUCTURE 1 FORM 1 @COMMENT COMMENT FORMAMIDE DIMER, CYCLIC @MOLECULE HB06B 12 10 1 0 0 SMALL USER_CHARGES @ATOM 1 H1 -0.0237 0.0373 0.0134 H 1 FORM 0.1630 2 C2 -0.0297 0.0327 1.1021 C.2 1 FORM 0.5171 3 O3 0.9900 0.0424 1.7352 O.2 1 FORM -0.5885 4 N4 -1.2632 0.0145 1.6269 N.3 1 FORM -0.8903 5 H5 -2.0711 0.0166 1.0490 H 1 FORM 0.3954 6 H6 -1.3799 0.0156 2.6177 H 1 FORM 0.4216 7 H1 0.4426 2.1198 4.6472 H 1 FORM 0.1464 8 C2 0.1878 1.2892 5.3065 C.2 1 FORM 0.4893 9 O3 -0.1451 1.4566 6.4406 O.2 1 FORM -0.5557 10 N4 0.2577 0.0895 4.6840 N.3 1 FORM -0.9291 11 H5 0.7477 0.0089 3.8152 H 1 FORM 0.4461 12 H6 0.2073 -0.7200 5.2645 H 1 FORM 0.3847 @BOND 1 1 2 1 2 2 3 2 3 2 4 am 4 4 5 1 5 4 6 1 6 7 8 1 7 8 9 2 8 8 10 am 9 10 11 1 10 10 12 1 @SUBSTRUCTURE 1 FORM 1 @COMMENT COMMENT FORMAMIDE DIMER, 1-HB @MOLECULE HB07A 8 6 2 0 0 SMALL USER_CHARGES @ATOM 1 N1 -0.0675 -0.0558 1.0844 N.3 1 NH31 -1.0254 2 H2 -0.5519 0.7484 1.4364 H 1 NH31 0.3309 3 H3 -0.0197 0.0424 0.0877 H 1 NH31 0.3309 4 H4 0.8717 -0.0179 1.4352 H 1 NH31 0.3636 5 N1 1.9723 -1.9024 2.8540 N.3 2 NH32 -1.0253 6 H2 1.9274 -2.0001 3.8510 H 2 NH32 0.3309 7 H3 2.4582 -2.7055 2.5013 H 2 NH32 0.3309 8 H4 1.0324 -1.9431 2.5056 H 2 NH32 0.3635 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 5 6 1 5 5 7 1 6 5 8 1 @SUBSTRUCTURE 1 NH31 1 2 NH32 2 @COMMENT COMMENT H2NH...HNH2, BIFURCATED DIMER @MOLECULE HB07B 8 6 1 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0000 0.0000 1.0027 N.3 1 NH3 -1.0090 2 H2 0.0000 0.0000 0.0000 H 1 NH3 0.3399 3 H3 0.9579 0.0000 1.2995 H 1 NH3 0.3443 4 H4 -0.4029 0.8686 1.3004 H 1 NH3 0.3399 5 N1 -0.7899 -2.8819 2.6823 N.3 1 NH3 -1.0368 6 H2 -0.5700 -2.0361 2.1857 H 1 NH3 0.3845 7 H3 -1.1468 -3.5336 2.0084 H 1 NH3 0.3186 8 H4 -1.5476 -2.6686 3.3041 H 1 NH3 0.3186 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 5 6 1 5 5 7 1 6 5 8 1 @SUBSTRUCTURE 1 NH3 1 @COMMENT COMMENT H2NH...NH3 DIMER, NH...N = 179 deg @MOLECULE HB08A 7 5 2 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0515 -0.0757 0.0320 N.3 1 NH3 -1.0289 2 H2 -0.0054 0.0056 1.0300 H 1 NH3 0.3479 3 H3 1.0238 -0.0634 -0.2137 H 1 NH3 0.3516 4 H4 -0.3056 -0.9797 -0.2149 H 1 NH3 0.3517 5 O1 -1.2826 1.8553 -1.8989 O.3 2 H2O -0.9336 6 H2 -0.8784 1.2707 -1.2606 H 2 H2O 0.4951 7 H3 -1.7297 2.5140 -1.3870 H 2 H2O 0.4162 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 5 6 1 5 5 7 1 @SUBSTRUCTURE 1 NH3 1 2 H2O 2 @COMMENT COMMENT HOH...NH3 DIMER @MOLECULE HB09A 10 8 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0475 -0.0204 0.0654 C.3 1 METH -0.3018 2 N2 0.0674 0.1375 1.5104 N.3 1 METH -0.8748 3 H3 0.9072 -0.1292 -0.4467 H 1 METH 0.1462 4 H4 -0.6525 -0.8923 -0.1486 H 1 METH 0.1857 5 H5 -0.5575 0.8416 -0.3471 H 1 METH 0.1727 6 H6 0.5401 -0.6489 1.9134 H 1 METH 0.3502 7 H7 0.6112 0.9482 1.7365 H 1 METH 0.3458 8 O1 -2.7822 -0.3095 2.3759 O.3 2 H2O -0.9348 9 H2 -3.1758 0.5076 2.6470 H 2 H2O 0.4170 10 H3 -1.8691 -0.1017 2.1848 H 2 H2O 0.4937 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 8 9 1 8 8 10 1 @SUBSTRUCTURE 1 METH 1 2 H2O 2 @COMMENT COMMENT HOH...NH2CH3 DIMER @MOLECULE HB10A 16 14 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0177 0.0179 0.0033 C.3 1 ETHI -0.5707 2 C2 -0.0677 -0.0953 1.4980 C.2 1 ETHI 0.7522 3 O3 1.1055 -0.2107 2.0649 O.3 1 ETHI -0.7164 4 O4 -1.1022 -0.0812 2.1074 O.2 1 ETHI -0.6254 5 H5 0.6180 0.8812 -0.2594 H 1 ETHI 0.2069 6 H6 0.5127 -0.8593 -0.3971 H 1 ETHI 0.2069 7 H7 -0.9726 0.1109 -0.4159 H 1 ETHI 0.2089 8 H8 1.0175 -0.2814 3.0241 H 1 ETHI 0.5376 9 C1 -0.3978 -0.5049 6.9291 C.3 1 ETHI -0.5707 10 C2 -0.3124 -0.3919 5.4344 C.2 1 ETHI 0.7522 11 O3 -1.4856 -0.2765 4.8675 O.3 1 ETHI -0.7164 12 O4 0.7220 -0.4062 4.8250 O.2 1 ETHI -0.6254 13 H5 -0.8909 0.3733 7.3295 H 1 ETHI 0.2069 14 H6 -0.9998 -1.3670 7.1920 H 1 ETHI 0.2069 15 H7 0.5924 -0.5998 7.3481 H 1 ETHI 0.2089 16 H8 -1.3976 -0.2060 3.9083 H 1 ETHI 0.5376 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 4 2 7 3 8 1 8 9 10 1 9 9 13 1 10 9 14 1 11 9 15 1 12 10 11 1 13 10 12 2 14 11 16 1 @SUBSTRUCTURE 1 ETHI 1 @COMMENT COMMENT H3CCOOH...HOOCCH3 CYCLIC DIMER @MOLECULE HB11A 11 9 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1413 -0.0068 0.0530 C.3 1 ETHI -0.5675 2 C2 -0.0577 -0.0700 1.5517 C.2 1 ETHI 0.7400 3 O3 -1.2463 -0.0751 2.1200 O.3 1 ETHI -0.7221 4 O4 0.9662 -0.1113 2.1688 O.2 1 ETHI -0.6007 5 H5 -0.6866 -0.8685 -0.3146 H 1 ETHI 0.2051 6 H6 -0.6905 0.8793 -0.2438 H 1 ETHI 0.2028 7 H7 0.8522 0.0115 -0.3690 H 1 ETHI 0.2070 8 H8 -1.1493 -0.1253 3.0766 H 1 ETHI 0.5199 9 O1 -0.2674 -0.2313 4.7523 O.3 2 H2O -0.9132 10 H2 -0.1937 0.5271 5.3162 H 2 H2O 0.4460 11 H3 0.5397 -0.2669 4.2452 H 2 H2O 0.4827 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 4 2 7 3 8 1 8 9 10 1 9 9 11 1 @SUBSTRUCTURE 1 ETHI 1 2 H2O 2 @COMMENT COMMENT H2CCOOH...OHH DIMER @MOLECULE HB12A 12 11 2 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0264 -0.1664 0.0604 N.3 1 IMIZ -0.7495 2 C2 0.0498 0.0021 1.3956 C.2 1 IMIZ 0.2576 3 N3 1.2456 0.1770 1.8522 N.2 1 IMIZ -0.5223 4 C4 2.0589 0.1203 0.7508 C.2 1 IMIZ -0.0616 5 C5 1.3255 -0.0910 -0.3652 C.2 1 IMIZ -0.0190 6 H6 -0.7834 -0.3165 -0.5050 H 1 IMIZ 0.4748 7 H7 -0.8435 -0.0126 1.9863 H 1 IMIZ 0.2004 8 H8 3.1197 0.2354 0.8340 H 1 IMIZ 0.1897 9 H9 1.5962 -0.1923 -1.3940 H 1 IMIZ 0.2089 10 O1 -2.4718 -0.6163 -1.5919 O.3 2 H2O -0.8866 11 H2 -3.0412 0.0521 -1.9490 H 2 H2O 0.4538 12 H3 -2.8941 -1.4468 -1.7659 H 2 H2O 0.4538 @BOND 1 1 2 am 2 1 5 1 3 1 6 1 4 2 3 2 5 2 7 1 6 3 4 1 7 4 5 2 8 4 8 1 9 5 9 1 10 10 11 1 11 10 12 1 @SUBSTRUCTURE 1 IMIZ 1 2 H2O 2 @COMMENT COMMENT IMIDAZOLE...OH2 DIMER @MOLECULE HB12B 12 11 2 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0593 -0.1169 0.0950 N.3 1 IMIZ -0.7121 2 C2 0.3044 0.1328 1.3940 C.2 1 IMIZ 0.2862 3 N3 1.5696 0.2344 1.6339 N.2 1 IMIZ -0.5841 4 C4 2.1914 0.0426 0.4259 C.2 1 IMIZ -0.0298 5 C5 1.2751 -0.1765 -0.5399 C.2 1 IMIZ -0.0200 6 H6 -0.8349 -0.2294 -0.3231 H 1 IMIZ 0.4037 7 H7 -0.4709 0.2344 2.1248 H 1 IMIZ 0.2405 8 H8 3.2565 0.0757 0.3342 H 1 IMIZ 0.2058 9 H9 1.3655 -0.3640 -1.5876 H 1 IMIZ 0.2253 10 O1 1.0133 0.8049 4.4974 O.3 2 H2O -0.9253 11 H2 1.4766 0.7654 3.6646 H 2 H2O 0.4871 12 H3 1.2917 0.0319 4.9684 H 2 H2O 0.4228 @BOND 1 1 2 am 2 1 5 1 3 1 6 1 4 2 3 2 5 2 7 1 6 3 4 1 7 4 5 2 8 4 8 1 9 5 9 1 10 10 11 1 11 10 12 1 @SUBSTRUCTURE 1 IMIZ 1 2 H2O 2 @COMMENT COMMENT HOH...IMIDAZOLE DIMER @MOLECULE HB13A 19 19 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0195 -0.0002 -0.0087 C.2 1 INDW 0.3149 2 C2 -0.0041 -0.0002 1.3934 C.2 1 INDW -0.0344 3 C3 1.3817 -0.0022 1.7868 C.2 1 INDW -0.2819 4 C4 2.1056 -0.0033 0.6467 C.2 1 INDW 0.0672 5 N5 1.2774 -0.0021 -0.4429 N.3 1 INDW -0.8625 6 C6 -1.2193 0.0016 2.0870 C.2 1 INDW -0.2019 7 C7 -2.3960 0.0034 1.3762 C.2 1 INDW -0.2246 8 C8 -2.3892 0.0033 -0.0288 C.2 1 INDW -0.2121 9 C9 -1.2104 0.0016 -0.7357 C.2 1 INDW -0.2200 10 H10 1.7711 -0.0028 2.7845 H 1 INDW 0.1975 11 H11 3.1684 -0.0049 0.5154 H 1 INDW 0.2096 12 H12 1.5638 -0.0027 -1.3983 H 1 INDW 0.4646 13 H13 -1.2323 0.0017 3.1631 H 1 INDW 0.1970 14 H14 -3.3370 0.0048 1.8971 H 1 INDW 0.1866 15 H15 -3.3254 0.0047 -0.5590 H 1 INDW 0.1873 16 H16 -1.2018 0.0016 -1.8114 H 1 INDW 0.1910 17 O1 1.7429 -0.0033 -3.4578 O.3 2 H2O -0.8823 18 H2 1.5505 0.7550 -3.9930 H 2 H2O 0.4519 19 H3 1.5484 -0.7613 -3.9925 H 2 H2O 0.4519 @BOND 1 1 2 2 2 1 5 1 3 1 9 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 10 1 8 4 5 1 9 4 11 1 10 5 12 1 11 6 7 2 12 6 13 1 13 7 8 1 14 7 14 1 15 8 9 2 16 8 15 1 17 9 16 1 18 17 18 1 19 17 19 1 @SUBSTRUCTURE 1 INDW 1 2 H2O 2 @COMMENT COMMENT INDOLE...OH2 DIMER @MOLECULE HB14A 13 12 2 0 0 SMALL USER_CHARGES @ATOM 1 H1 -0.8176 0.0458 -0.5932 H 1 PYRR 0.4643 2 N2 -0.0133 0.0722 -0.0038 N.3 1 PYRR -0.7389 3 C3 1.2775 0.0622 -0.4318 C.2 1 PYRR 0.0209 4 C4 2.0918 0.1085 0.6564 C.2 1 PYRR -0.2698 5 C5 -0.0347 0.1245 1.3550 C.2 1 PYRR 0.0206 6 C6 1.2484 0.1485 1.8048 C.2 1 PYRR -0.2696 7 H7 1.5113 0.0230 -1.4755 H 1 PYRR 0.1937 8 H8 3.1632 0.1135 0.6434 H 1 PYRR 0.1835 9 H9 -0.9609 0.1403 1.8910 H 1 PYRR 0.1929 10 H10 1.5574 0.1897 2.8299 H 1 PYRR 0.1834 11 O1 -2.4943 -0.0053 -1.8009 O.3 2 H2O -0.8833 12 H2 -2.9806 0.7400 -2.1268 H 2 H2O 0.4512 13 H3 -2.9714 -0.7759 -2.0780 H 2 H2O 0.4512 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 2 5 3 7 1 6 4 6 1 7 4 8 1 8 5 6 2 9 5 9 1 10 6 10 1 11 11 12 1 12 11 13 1 @SUBSTRUCTURE 1 PYRR 1 2 H2O 2 @COMMENT COMMENT PYRROLE...OH2 DIMER @MOLECULE HB15A 11 9 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0000 0.0108 0.0053 C.3 1 NC02 -0.3729 2 N2 -0.0043 0.0083 1.5035 N.3 1 NC02 -0.8898 3 H3 1.0250 0.0138 -0.3288 H 1 NC02 0.2573 4 H4 -0.4999 -0.8819 -0.3346 H 1 NC02 0.2573 5 H5 -0.5155 0.8908 -0.3445 H 1 NC02 0.2559 6 H6 0.4549 0.8270 1.8755 H 1 NC02 0.4552 7 H7 -0.9451 0.0048 1.8702 H 1 NC02 0.4551 8 H8 0.4801 -0.8188 1.8704 H 1 NC02 0.5333 9 O1 1.3560 -2.3133 2.3241 O.3 2 H2O -0.9190 10 H2 0.9719 -3.1601 2.5224 H 2 H2O 0.4838 11 H3 2.2817 -2.3912 2.5265 H 2 H2O 0.4838 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 8 1 8 9 10 1 9 9 11 1 @SUBSTRUCTURE 1 NC02 1 2 H2O 2 @COMMENT COMMENT METHYL AMMONIUM... OH2 DIMER @MOLECULE HB16A 10 8 2 0 0 SMALL USER_CHARGES @ATOM 1 H1 1.0126 0.0631 -0.3788 H 1 AN02 0.1320 2 C2 0.0004 0.0219 0.0084 C.3 1 AN02 -0.5485 3 C3 -0.0228 0.0210 1.5509 C.2 1 AN02 0.7493 4 O4 1.0740 0.0679 2.1194 O.2 1 AN02 -0.7573 5 O5 -1.1521 -0.0269 2.0575 O.3 1 AN02 -0.7602 6 H6 -0.4937 -0.8724 -0.3639 H 1 AN02 0.1301 7 H7 -0.5644 0.8733 -0.3639 H 1 AN02 0.1301 8 O1 -0.1233 0.0174 4.7510 O.3 2 H2O -0.9953 9 H2 -0.8164 -0.0121 4.0933 H 2 H2O 0.4612 10 H3 0.6172 0.0490 4.1481 H 2 H2O 0.4585 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 2 7 1 5 3 4 2 6 3 5 1 7 8 9 1 8 8 10 1 @SUBSTRUCTURE 1 AN02 1 2 H2O 2 @COMMENT COMMENT OHH...(-)O2CCH3 DIMER, BIDENTATE @MOLECULE HB17A 14 13 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8058 0.8768 0.0477 C.2 1 PYRI 0.0832 2 C2 -0.5534 1.1358 -0.0011 C.2 1 PYRI -0.2609 3 C3 -0.9036 -1.2208 0.0104 C.2 1 PYRI -0.2690 4 C4 0.4715 -1.3669 0.0588 C.2 1 PYRI 0.0924 5 N5 1.3104 -0.3454 0.0759 N.2 1 PYRI -0.5834 6 C6 -1.4250 0.0615 -0.0203 C.2 1 PYRI -0.1357 7 H7 1.5205 1.6797 0.0665 H 1 PYRI 0.2275 8 H8 -0.9111 2.1482 -0.0219 H 1 PYRI 0.2174 9 H9 -1.5408 -2.0853 -0.0018 H 1 PYRI 0.2158 10 H10 0.9148 -2.3466 0.0851 H 1 PYRI 0.2080 11 H11 -2.4880 0.2191 -0.0575 H 1 PYRI 0.2192 12 O1 4.1633 0.6162 0.2019 O.3 2 H2O -0.9228 13 H2 3.3789 0.0775 0.2577 H 2 H2O 0.4859 14 H3 4.4946 0.4798 -0.6747 H 2 H2O 0.4223 @BOND 1 1 2 2 2 1 5 1 3 1 7 1 4 2 6 1 5 2 8 1 6 3 4 1 7 3 6 2 8 3 9 1 9 4 5 2 10 4 10 1 11 6 11 1 12 12 13 1 13 12 14 1 @SUBSTRUCTURE 1 PYRI 1 2 H2O 2 @COMMENT COMMENT HOH...PYRIDINE DIMER @MOLECULE HB18A 12 11 2 0 0 SMALL USER_CHARGES @ATOM 1 O1 -0.0097 -0.0033 -0.0105 O.3 1 FURA -0.5673 2 C2 -0.0162 -0.0017 1.3385 C.2 1 FURA 0.0992 3 C3 1.2344 0.0028 1.8133 C.2 1 FURA -0.2704 4 C4 2.0952 0.0033 0.6565 C.2 1 FURA -0.2781 5 C5 1.2795 -0.0013 -0.4036 C.2 1 FURA 0.1178 6 H6 -0.9801 -0.0072 1.7975 H 1 FURA 0.2468 7 H7 1.5266 0.0042 2.8427 H 1 FURA 0.2161 8 H8 3.1653 0.0060 0.6393 H 1 FURA 0.2165 9 H9 1.4508 -0.0038 -1.4577 H 1 FURA 0.2195 10 O1 -3.0353 0.0530 -0.0491 O.3 2 H2O -0.8967 11 H2 -3.2310 0.9563 -0.2567 H 2 H2O 0.4316 12 H3 -2.1890 -0.1165 -0.4435 H 2 H2O 0.4649 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 6 1 5 3 4 1 6 3 7 1 7 4 5 2 8 4 8 1 9 5 9 1 10 10 11 1 11 10 12 1 @SUBSTRUCTURE 1 FURA 1 2 H2O 2 @COMMENT COMMENT HOH...FURAN DIMER @MOLECULE HB19A 12 11 2 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.6837 1.4948 0.4369 S.3 1 THIO 0.2767 2 C2 0.0345 0.4616 1.6578 C.2 1 THIO -0.4153 3 C3 1.8935 0.3292 0.0386 C.2 1 THIO -0.4112 4 C4 0.7137 -0.6981 1.7450 C.2 1 THIO -0.1911 5 C5 1.7959 -0.7751 0.8007 C.2 1 THIO -0.1708 6 H6 -0.8060 0.7748 2.2429 H 1 THIO 0.2429 7 H7 2.6051 0.5301 -0.7360 H 1 THIO 0.2393 8 H8 0.4761 -1.4756 2.4461 H 1 THIO 0.2190 9 H9 2.4523 -1.6196 0.7129 H 1 THIO 0.2178 10 O1 -1.5918 -1.2409 -1.1704 O.3 2 H2O -0.8918 11 H2 -1.0703 -1.2171 -0.3789 H 2 H2O 0.4480 12 H3 -1.3710 -0.4428 -1.6304 H 2 H2O 0.4364 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 6 1 5 3 5 2 6 3 7 1 7 4 5 1 8 4 8 1 9 5 9 1 10 10 11 1 11 10 12 1 @SUBSTRUCTURE 1 THIO 1 2 H2O 2 @COMMENT COMMENT HOH...THIOPHENE DIMER @MOLECULE HB20A 15 14 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0064 -0.0130 0.0198 C.2 1 PYRI 0.0786 2 C2 0.0056 0.0002 1.3979 C.2 1 PYRI -0.2686 3 C3 2.3785 0.0068 1.3351 C.2 1 PYRI -0.2649 4 C4 2.3104 -0.0079 -0.0390 C.2 1 PYRI 0.1014 5 N5 1.1354 -0.0170 -0.6766 N.2 1 PYRI -0.0952 6 C6 1.2099 0.0112 2.0772 C.2 1 PYRI -0.1484 7 H7 -0.8961 -0.0283 -0.5756 H 1 PYRI 0.3049 8 H8 -0.9321 0.0005 1.9202 H 1 PYRI 0.2390 9 H9 3.3427 0.0139 1.8065 H 1 PYRI 0.2356 10 H10 3.1612 -0.0129 -0.6874 H 1 PYRI 0.2620 11 H11 1.2383 0.0214 3.1505 H 1 PYRI 0.2305 12 O1 1.1201 -0.0261 -1.9678 O.3 1 PYRI -0.6579 13 O1 -1.5656 -0.4280 -2.8637 O.3 2 H2O -0.9350 14 H2 -1.7491 0.3079 -3.4310 H 2 H2O 0.4240 15 H3 -0.6172 -0.4099 -2.7351 H 2 H2O 0.4942 @BOND 1 1 2 2 2 1 5 1 3 1 7 1 4 2 6 1 5 2 8 1 6 3 4 1 7 3 6 2 8 3 9 1 9 4 5 2 10 4 10 1 11 5 12 1 12 6 11 1 13 13 14 1 14 13 15 1 @SUBSTRUCTURE 1 PYRI 1 2 H2O 2 @COMMENT COMMENT HOH...PYRIDINE N-OXIDE DIMER @MOLECULE HB21A 11 9 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0047 -0.0001 -0.0030 C.2 1 MEFR 0.5572 2 O2 0.0167 -0.0082 1.3041 O.3 1 MEFR -0.5623 3 C3 1.2845 0.0014 1.9570 C.3 1 MEFR -0.2116 4 O4 0.9566 0.0149 -0.7149 O.2 1 MEFR -0.5541 5 H5 -1.0140 -0.0088 -0.3726 H 1 MEFR 0.1872 6 H6 1.8564 -0.8711 1.6808 H 1 MEFR 0.2030 7 H7 1.8376 0.8893 1.6924 H 1 MEFR 0.2036 8 H8 1.0651 -0.0081 3.0120 H 1 MEFR 0.1921 9 O1 3.8864 0.0634 -0.0936 O.3 2 H2O -0.9260 10 H2 4.4508 0.0983 -0.8530 H 2 H2O 0.4286 11 H3 2.9981 0.0463 -0.4330 H 2 H2O 0.4824 @BOND 1 1 2 1 2 1 4 2 3 1 5 1 4 2 3 1 5 3 6 1 6 3 7 1 7 3 8 1 8 9 10 1 9 9 11 1 @SUBSTRUCTURE 1 MEFR 1 2 H2O 2 @COMMENT COMMENT HOH...METHYL FORMATE (=O) DIMER @MOLECULE HB21B 11 9 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0143 -0.0075 -0.0216 C.2 1 MEFR 0.5333 2 O2 0.0017 -0.0091 1.3040 O.3 1 MEFR -0.6010 3 C3 1.2644 0.0040 1.9550 C.3 1 MEFR -0.1905 4 O4 0.9908 0.0145 -0.6881 O.2 1 MEFR -0.5216 5 H5 -0.9988 -0.0286 -0.4020 H 1 MEFR 0.2144 6 H6 1.8379 -0.8682 1.6784 H 1 MEFR 0.1916 7 H7 1.8142 0.8948 1.6895 H 1 MEFR 0.1895 8 H8 1.0530 -0.0058 3.0125 H 1 MEFR 0.1848 9 O1 -3.0113 -0.1820 1.3027 O.3 2 H2O -0.8954 10 H2 -3.4578 0.6000 1.5970 H 2 H2O 0.4337 11 H3 -2.1821 -0.1945 1.7639 H 2 H2O 0.4613 @BOND 1 1 2 1 2 1 4 2 3 1 5 1 4 2 3 1 5 3 6 1 6 3 7 1 7 3 8 1 8 9 10 1 9 9 11 1 @SUBSTRUCTURE 1 MEFR 1 2 H2O 2 @COMMENT COMMENT HOH...METHYL FORMATE (-O-) DIMER @MOLECULE HB22A 7 5 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0013 -0.0009 -0.0070 C.2 1 FORM 0.1314 2 O2 -0.0040 0.0008 1.1819 O.2 1 FORM -0.4498 3 H3 0.9279 -0.0104 -0.5766 H 1 FORM 0.1776 4 H4 -0.9259 0.0068 -0.5802 H 1 FORM 0.1541 5 O1 2.9493 0.0101 1.2591 O.3 2 H2O -0.9129 6 H2 3.3426 -0.7160 1.7226 H 2 H2O 0.4299 7 H3 2.0615 0.0749 1.5931 H 2 H2O 0.4697 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 5 6 1 5 5 7 1 @SUBSTRUCTURE 1 FORM 1 2 H2O 2 @COMMENT COMMENT HOH...FORMALDEHYDE DIMER @MOLECULE HB23A 13 11 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0005 0.0130 -0.0006 C.3 1 ACET -0.5785 2 C2 0.0053 0.0029 1.5109 C.2 1 ACET 0.5400 3 C3 1.3546 -0.0053 2.1916 C.3 1 ACET -0.5991 4 O4 -1.0182 -0.0006 2.1312 O.2 1 ACET -0.5473 5 H5 0.5836 -0.8173 -0.3873 H 1 ACET 0.1875 6 H6 -1.0146 -0.0512 -0.3663 H 1 ACET 0.2107 7 H7 0.4603 0.9268 -0.3659 H 1 ACET 0.1891 8 H8 1.9721 0.8054 1.8168 H 1 ACET 0.1821 9 H9 1.2366 0.0847 3.2617 H 1 ACET 0.2400 10 H10 1.8711 -0.9334 1.9627 H 1 ACET 0.1904 11 O1 -0.6905 -0.0404 5.0919 O.3 2 H2O -0.9199 12 H2 -1.1386 0.7230 5.4283 H 2 H2O 0.4256 13 H3 -0.9632 -0.1115 4.1825 H 2 H2O 0.4792 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 4 2 7 3 8 1 8 3 9 1 9 3 10 1 10 11 12 1 11 11 13 1 @SUBSTRUCTURE 1 ACET 1 2 H2O 2 @COMMENT COMMENT HOH...ACETONE DIMER @MOLECULE HB24A 8 6 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0106 0.0354 -0.0324 C.3 1 CH3F -0.0865 2 F2 0.0279 0.0200 1.3440 F 1 CH3F -0.4091 3 H3 -0.4855 -0.8594 -0.3795 H 1 CH3F 0.1648 4 H4 1.0311 0.0589 -0.3869 H 1 CH3F 0.1628 5 H5 -0.5247 0.9142 -0.3577 H 1 CH3F 0.1851 6 O1 -1.7599 2.3123 1.7762 O.3 2 H2O -0.9057 7 H2 -1.2494 1.5258 1.9218 H 2 H2O 0.4584 8 H3 -1.3481 2.9827 2.3033 H 2 H2O 0.4302 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 6 7 1 6 6 8 1 @SUBSTRUCTURE 1 CH3F 1 2 H2O 2 @COMMENT COMMENT HOH...FCH3 DIMER @MOLECULE HB25A 10 8 2 0 0 SMALL USER_CHARGES @ATOM 1 N1 -0.0019 0.0362 0.0021 N.3 1 IM01 -0.8915 2 C2 0.0027 0.0112 1.3582 C.2 1 IM01 0.3484 3 N3 1.0617 -0.0167 2.0451 N.2 1 IM01 -0.7589 4 H4 0.8626 -0.0794 3.0241 H 1 IM01 0.3359 5 H5 0.8708 0.2352 -0.4457 H 1 IM01 0.4304 6 H6 -0.8200 0.3619 -0.4584 H 1 IM01 0.3732 7 H7 -0.9891 -0.0165 1.7927 H 1 IM01 0.1698 8 O1 3.0259 0.4737 -0.0762 O.3 2 H2O -0.9280 9 H2 3.5288 -0.3164 -0.2189 H 2 H2O 0.4284 10 H3 2.6464 0.3757 0.7977 H 2 H2O 0.4925 @BOND 1 1 2 am 2 1 5 1 3 1 6 1 4 2 3 2 5 2 7 1 6 3 4 1 7 8 9 1 8 8 10 1 @SUBSTRUCTURE 1 IM01 1 2 H2O 2 @COMMENT COMMENT FORMAMIDINE...WATER CYCLIC DIMER @MOLECULE HB26A 8 6 2 0 0 SMALL USER_CHARGES @ATOM 1 N1 -0.0140 0.0224 -0.0079 N.2 1 IM03 -0.6188 2 C2 -0.0104 0.0352 1.2439 C.2 1 IM03 -0.0841 3 H3 0.9148 0.0175 -0.3929 H 1 IM03 0.3482 4 H4 0.8866 0.0379 1.8504 H 1 IM03 0.1653 5 H5 -0.9526 0.0454 1.7679 H 1 IM03 0.2037 6 O1 -2.9990 0.1671 -0.2256 O.3 2 H2O -0.9231 7 H2 -3.3009 -0.6695 -0.5505 H 2 H2O 0.4227 8 H3 -2.0717 0.1999 -0.4440 H 2 H2O 0.4861 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 6 7 1 6 6 8 1 @SUBSTRUCTURE 1 IM03 1 2 H2O 2 @COMMENT COMMENT HOH...FORMALDEHYDEIMIME DIMER @MOLECULE HB27A 12 10 2 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0038 0.0039 -0.0024 N.3 1 IM05 -0.9132 2 C2 0.0034 0.0062 1.3772 C.2 1 IM05 0.6980 3 N3 0.9921 0.0058 2.1576 N.2 1 IM05 -0.7373 4 N4 -1.2907 -0.0020 1.9035 N.3 1 IM05 -0.9063 5 H5 0.8920 0.1700 -0.4225 H 1 IM05 0.3653 6 H6 -0.7319 0.5343 -0.4258 H 1 IM05 0.4178 7 H7 1.8611 0.0991 1.6657 H 1 IM05 0.3105 8 H8 -1.2610 -0.1651 2.8892 H 1 IM05 0.3881 9 H9 -1.8893 -0.6618 1.4472 H 1 IM05 0.3763 10 O1 -2.4327 1.9679 -0.0592 O.3 2 H2O -0.9125 11 H2 -2.2815 1.6457 0.8248 H 2 H2O 0.4762 12 H3 -2.3402 2.9098 -0.0160 H 2 H2O 0.4370 @BOND 1 1 2 am 2 1 5 1 3 1 6 1 4 2 3 2 5 2 4 am 6 3 7 1 7 4 8 1 8 4 9 1 9 10 11 1 10 10 12 1 @SUBSTRUCTURE 1 IM05 1 2 H2O 2 @COMMENT COMMENT GUANIDINE...OHH DIMER @MOLECULE HB28A 13 11 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0020 0.0013 0.0065 C.2 1 NC06 1.0059 2 N2 -0.0015 -0.0006 1.3319 N.2 1 NC06 -0.9103 3 N3 1.1429 0.0021 -0.6573 N.3 1 NC06 -0.9331 4 N4 -1.1354 0.0024 -0.6632 N.3 1 NC06 -0.9331 5 H5 0.8459 -0.0012 1.8549 H 1 NC06 0.4403 6 H6 -0.8516 -0.0013 1.8505 H 1 NC06 0.4403 7 H7 2.0199 0.0010 -0.1867 H 1 NC06 0.4336 8 H8 1.1343 0.0037 -1.6589 H 1 NC06 0.4870 9 H9 -2.0149 0.0016 -0.1973 H 1 NC06 0.4336 10 H10 -1.1216 0.0037 -1.6648 H 1 NC06 0.4870 11 O1 0.0116 0.0087 -3.4049 O.3 2 H2O -0.9107 12 H2 0.0134 0.7693 -3.9759 H 2 H2O 0.4797 13 H3 0.0131 -0.7477 -3.9814 H 2 H2O 0.4798 @BOND 1 1 2 2 2 1 3 am 3 1 4 am 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 11 12 1 11 11 13 1 @SUBSTRUCTURE 1 NC06 1 2 H2O 2 @COMMENT COMMENT GUANIDINIUM CATION...OHH DIMER @MOLECULE HB29A 17 16 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0212 0.0107 -0.0876 C.2 1 ANIL 0.3052 2 C2 -0.0861 0.0241 1.3058 C.2 1 ANIL -0.2626 3 C3 1.0712 -0.0025 2.0624 C.2 1 ANIL -0.1778 4 C4 2.3178 -0.0448 1.4581 C.2 1 ANIL -0.2367 5 C5 2.3843 -0.0582 0.0741 C.2 1 ANIL -0.1781 6 C6 1.2339 -0.0307 -0.6935 C.2 1 ANIL -0.2589 7 N7 -1.1818 0.0873 -0.8502 N.3 1 ANIL -0.9328 8 H8 -1.0484 0.0583 1.7852 H 1 ANIL 0.1880 9 H9 0.9962 0.0091 3.1361 H 1 ANIL 0.1903 10 H10 3.2144 -0.0661 2.0506 H 1 ANIL 0.1889 11 H11 3.3414 -0.0904 -0.4170 H 1 ANIL 0.1937 12 H12 1.3036 -0.0346 -1.7680 H 1 ANIL 0.1875 13 H13 -2.0070 -0.2451 -0.3949 H 1 ANIL 0.4206 14 H14 -1.0963 -0.2853 -1.7708 H 1 ANIL 0.3523 15 O1 -3.6885 -0.9692 0.8229 O.3 2 H2O -0.8743 16 H2 -4.2737 -0.3401 1.2229 H 2 H2O 0.4473 17 H3 -3.5825 -1.6675 1.4549 H 2 H2O 0.4472 @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 3 9 1 8 4 5 2 9 4 10 1 10 5 6 1 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 15 16 1 16 15 17 1 @SUBSTRUCTURE 1 ANIL 1 2 H2O 2 @COMMENT COMMENT ANILINE...OHH DIMER @MOLECULE HB29B 17 16 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0938 0.2785 0.0484 C.2 1 ANIL 0.2790 2 C2 0.0710 0.1383 1.4317 C.2 1 ANIL -0.2495 3 C3 1.2360 -0.1458 2.1226 C.2 1 ANIL -0.1823 4 C4 2.4393 -0.2929 1.4519 C.2 1 ANIL -0.2261 5 C5 2.4609 -0.1497 0.0741 C.2 1 ANIL -0.1822 6 C6 1.3013 0.1343 -0.6261 C.2 1 ANIL -0.2496 7 N7 -1.0782 0.6202 -0.6528 N.3 1 ANIL -0.9195 8 H8 -0.8568 0.2565 1.9648 H 1 ANIL 0.2002 9 H9 1.1998 -0.2528 3.1923 H 1 ANIL 0.2041 10 H10 3.3416 -0.5144 1.9918 H 1 ANIL 0.2002 11 H11 3.3858 -0.2598 -0.4638 H 1 ANIL 0.2041 12 H12 1.3319 0.2491 -1.6960 H 1 ANIL 0.2000 13 H13 -1.9128 0.3050 -0.2022 H 1 ANIL 0.3701 14 H14 -1.0754 0.3061 -1.6016 H 1 ANIL 0.3700 15 O1 -1.7108 3.6383 -1.0004 O.3 2 H2O -0.9260 16 H2 -1.0140 4.1298 -0.5885 H 2 H2O 0.4227 17 H3 -1.4792 2.7223 -0.8760 H 2 H2O 0.4848 @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 2 8 1 6 3 4 1 7 3 9 1 8 4 5 2 9 4 10 1 10 5 6 1 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 15 16 1 16 15 17 1 @SUBSTRUCTURE 1 ANIL 1 2 H2O 2 @COMMENT COMMENT HOH...ANILINE DIMER @MOLECULE HB30A 12 10 2 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0080 0.0152 0.0063 H 1 DIME 0.1515 2 C2 -0.0080 -0.0098 1.0933 C.3 1 DIME -0.1639 3 H3 1.0083 -0.0025 1.4613 H 1 DIME 0.1812 4 H4 -0.4949 -0.9273 1.4148 H 1 DIME 0.1488 5 O5 -0.6550 1.1114 1.6153 O.3 1 DIME -0.6205 6 C6 -1.9897 1.2379 1.2197 C.3 1 DIME -0.1727 7 H7 -2.0746 1.2960 0.1374 H 1 DIME 0.1514 8 H8 -2.5825 0.3979 1.5737 H 1 DIME 0.1493 9 H9 -2.3691 2.1522 1.6520 H 1 DIME 0.1927 10 O1 0.0659 3.9170 2.1514 O.3 2 H2O -0.9219 11 H2 0.1837 3.9456 3.0904 H 2 H2O 0.4235 12 H3 0.0101 2.9922 1.9348 H 2 H2O 0.4805 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 6 9 1 9 10 11 1 10 10 12 1 @SUBSTRUCTURE 1 DIME 1 2 H2O 2 @COMMENT COMMENT HOH...O(CH3)2 DIMER @MOLECULE HB31A 6 4 2 0 0 SMALL USER_CHARGES @ATOM 1 S1 -0.0208 -0.1591 -0.0053 S.3 1 RS01 -0.2805 2 H2 -0.1477 -0.3600 1.2998 H 1 RS01 0.1051 3 H3 1.3044 -0.0948 0.0196 H 1 RS01 0.1596 4 O1 3.5904 0.0424 -0.1251 O.3 2 H2O -0.8715 5 H2 3.9936 0.8640 -0.3715 H 2 H2O 0.4436 6 H3 4.0686 -0.6303 -0.5910 H 2 H2O 0.4436 @BOND 1 1 2 1 2 1 3 1 3 4 5 1 4 4 6 1 @SUBSTRUCTURE 1 RS01 1 2 H2O 2 @COMMENT COMMENT SHH...OHH DIMER @MOLECULE HB32A 12 10 2 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.0304 -0.0910 0.0196 S.3 1 SR03 0.0755 2 C2 0.0288 -0.1633 1.8271 C.3 1 SR03 -0.6426 3 C3 1.8069 -0.0470 -0.3126 C.3 1 SR03 -0.6336 4 H4 -1.0061 -0.1931 2.1383 H 1 SR03 0.2303 5 H5 0.5033 0.7132 2.2503 H 1 SR03 0.1868 6 H6 0.5330 -1.0544 2.1796 H 1 SR03 0.1868 7 H7 1.9376 -0.0020 -1.3859 H 1 SR03 0.1982 8 H8 2.2949 -0.9386 0.0608 H 1 SR03 0.1903 9 H9 2.2643 0.8284 0.1312 H 1 SR03 0.1903 10 O1 -3.3076 -0.1645 0.6048 O.3 2 H2O -0.8760 11 H2 -2.9966 -0.8914 0.0814 H 2 H2O 0.4470 12 H3 -3.0150 0.6097 0.1422 H 2 H2O 0.4471 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 3 9 1 9 10 11 1 10 10 12 1 @SUBSTRUCTURE 1 SR03 1 2 H2O 2 @COMMENT COMMENT HOH...S(CH3)2 DIMER @MOLECULE HB33A 13 11 2 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.0552 -0.1126 0.0734 S.3 1 MESS -0.0097 2 S2 0.0695 -0.0556 2.1260 S.3 1 MESS 0.0343 3 C3 1.8150 -0.1919 -0.3641 C.3 1 MESS -0.6337 4 C4 0.3196 1.7052 2.5010 C.3 1 MESS -0.6571 5 H5 0.2396 1.7950 3.5777 H 1 MESS 0.2025 6 H6 -0.4401 2.3097 2.0288 H 1 MESS 0.2441 7 H7 1.3033 2.0337 2.1951 H 1 MESS 0.1928 8 H8 1.8599 -0.2837 -1.4425 H 1 MESS 0.2044 9 H9 2.2772 -1.0569 0.0892 H 1 MESS 0.2138 10 H10 2.3357 0.7065 -0.0642 H 1 MESS 0.2000 11 O1 -1.9680 2.9510 0.0154 O.3 2 H2O -0.8875 12 H2 -1.4135 2.2781 -0.3594 H 2 H2O 0.4606 13 H3 -2.8177 2.5447 0.1202 H 2 H2O 0.4354 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 8 1 5 3 9 1 6 3 10 1 7 4 5 1 8 4 6 1 9 4 7 1 10 11 12 1 11 11 13 1 @SUBSTRUCTURE 1 MESS 1 2 H2O 2 @COMMENT COMMENT OHH...CH3SSCH3 CYCLIC DIMER @MOLECULE HB34A 16 15 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0034 -0.0015 -0.0086 C.2 1 SR07 -0.2221 2 C2 0.0005 -0.0120 1.3809 C.2 1 SR07 -0.1764 3 C3 1.2122 0.0086 -0.6934 C.2 1 SR07 -0.1754 4 S1 -1.5428 -0.0663 -0.9135 S.3 1 SR07 -0.0235 5 C5 1.1976 0.0074 2.0794 C.2 1 SR07 -0.2009 6 H6 -0.9335 -0.0359 1.9105 H 1 SR07 0.2290 7 C7 2.4085 0.0274 0.0068 C.2 1 SR07 -0.2022 8 H8 1.2150 0.0012 -1.7673 H 1 SR07 0.2295 9 H9 -1.7617 1.2403 -1.0043 H 1 SR07 0.1123 10 C10 2.4026 0.0299 1.3935 C.2 1 SR07 -0.2116 11 H11 1.1880 0.0021 3.1543 H 1 SR07 0.2170 12 H12 3.3402 0.0381 -0.5294 H 1 SR07 0.2170 13 H13 3.3308 0.0455 1.9360 H 1 SR07 0.2172 14 O1 1.4489 -3.6200 0.8168 O.3 2 H2O -0.8862 15 H2 0.6113 -3.5150 0.3869 H 2 H2O 0.4327 16 H3 1.7568 -2.7369 0.9713 H 2 H2O 0.4436 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 2 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 7 10 2 12 7 12 1 13 10 13 1 14 14 15 1 15 14 16 1 @SUBSTRUCTURE 1 SR07 1 2 H2O 2 @COMMENT COMMENT HOH...SHC6H5 DIMER @MOLECULE HB35A 24 22 1 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0544 -0.0530 0.0445 C.3 1 TNMA -0.5871 2 C2 0.0331 -0.0964 1.5589 C.2 1 TNMA 0.7349 3 O3 1.0532 -0.1331 2.1988 O.2 1 TNMA -0.6260 4 N4 -1.1847 -0.0952 2.1299 N.3 1 TNMA -0.8357 5 C5 -1.3311 -0.0808 3.5664 C.3 1 TNMA -0.2653 6 H6 -2.0011 -0.0246 1.5611 H 1 TNMA 0.4642 7 H7 -0.9336 -0.0498 -0.3977 H 1 TNMA 0.1844 8 H8 0.5879 0.8379 -0.2661 H 1 TNMA 0.1958 9 H9 0.6120 -0.9089 -0.3178 H 1 TNMA 0.1908 10 H10 -0.8982 0.8131 4.0007 H 1 TNMA 0.1781 11 H11 -2.3867 -0.1092 3.8041 H 1 TNMA 0.1573 12 H12 -0.8454 -0.9388 4.0145 H 1 TNMA 0.1797 13 C11 -4.1429 -2.4722 0.8047 C.3 1 TNMA -0.5857 14 C22 -4.3514 -1.1558 0.0904 C.2 1 TNMA 0.7556 15 O33 -3.7022 -0.1750 0.3674 O.2 1 TNMA -0.6386 16 N44 -5.3098 -1.1276 -0.8493 N.3 1 TNMA -0.7812 17 C55 -5.6365 0.0871 -1.5684 C.3 1 TNMA -0.2720 18 H66 -5.8346 -1.9501 -1.0319 H 1 TNMA 0.3905 19 H77 -4.5811 -3.3149 0.2840 H 1 TNMA 0.1730 20 H88 -3.0815 -2.6383 0.9305 H 1 TNMA 0.2187 21 H99 -4.5876 -2.4042 1.7919 H 1 TNMA 0.2086 22 H101 -4.7629 0.4773 -2.0729 H 1 TNMA 0.1970 23 H111 -6.3956 -0.1423 -2.3036 H 1 TNMA 0.1715 24 H121 -6.0128 0.8486 -0.8970 H 1 TNMA 0.1916 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 12 13 14 1 13 13 19 1 14 13 20 1 15 13 21 1 16 14 15 2 17 14 16 am 18 16 17 1 19 16 18 1 20 17 22 1 21 17 23 1 22 17 24 1 @SUBSTRUCTURE 1 TNMA 1 @COMMENT COMMENT T-NMA dimer, parallel @MOLECULE HB35B 24 22 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2013 -2.0455 -1.3923 C.3 1 TNMA -0.6025 2 C2 -0.3312 -1.9230 0.1094 C.2 1 TNMA 0.7635 3 O3 0.6268 -1.7996 0.8278 O.2 1 TNMA -0.6330 4 N4 -1.5996 -1.9740 0.5819 N.3 1 TNMA -0.7640 5 C5 -1.8983 -1.6368 1.9562 C.3 1 TNMA -0.2835 6 H6 -2.3287 -1.8374 -0.0809 H 1 TNMA 0.3803 7 H7 -0.3799 -1.0704 -1.8320 H 1 TNMA 0.2220 8 H8 0.8025 -2.3646 -1.6344 H 1 TNMA 0.2001 9 H9 -0.9165 -2.7485 -1.8047 H 1 TNMA 0.1725 10 H10 -1.8500 -0.5667 2.1301 H 1 TNMA 0.1773 11 H11 -2.8938 -1.9886 2.1958 H 1 TNMA 0.1645 12 H12 -1.1890 -2.1276 2.6050 H 1 TNMA 0.2016 13 C1 0.7275 1.6027 1.5579 C.3 2 NMA2 -0.5995 14 C2 0.4519 1.6428 0.0725 C.2 2 NMA2 0.7602 15 O3 -0.5969 1.2694 -0.3906 O.2 2 NMA2 -0.6382 16 N4 1.4525 2.1180 -0.7001 N.3 2 NMA2 -0.7810 17 C5 1.3778 2.1038 -2.1436 C.3 2 NMA2 -0.2757 18 H6 2.3352 2.2876 -0.2776 H 2 NMA2 0.3839 19 H7 1.5639 2.2265 1.8512 H 2 NMA2 0.1605 20 H8 -0.1611 1.9264 2.0839 H 2 NMA2 0.1973 21 H9 0.9325 0.5750 1.8333 H 2 NMA2 0.2494 22 H10 0.4007 2.4397 -2.4571 H 2 NMA2 0.2043 23 H11 2.1256 2.7782 -2.5404 H 2 NMA2 0.1677 24 H12 1.5491 1.1125 -2.5513 H 2 NMA2 0.1723 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 6 1 9 5 10 1 10 5 11 1 11 5 12 1 12 13 14 1 13 13 19 1 14 13 20 1 15 13 21 1 16 14 15 2 17 14 16 am 18 16 17 1 19 16 18 1 20 17 22 1 21 17 23 1 22 17 24 1 @SUBSTRUCTURE 1 TNMA 1 2 NMA2 2 @COMMENT COMMENT T-NMA ANTIPARALEL STACKED DIMER @MOLECULE HB36A 12 10 2 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0075 -0.0621 0.0060 O.2 1 AM02 -0.5996 2 C2 0.0069 -0.0127 1.2063 C.2 1 AM02 0.5199 3 N3 1.0878 0.0750 1.9905 N.3 1 AM02 -0.7421 4 C4 2.4502 0.0557 1.4900 C.3 1 AM02 -0.3036 5 H5 -0.9252 -0.0262 1.7704 H 1 AM02 0.1552 6 H6 0.9433 0.0399 2.9736 H 1 AM02 0.3864 7 H7 2.8289 -0.9571 1.4073 H 1 AM02 0.1829 8 H8 2.4876 0.5177 0.5167 H 1 AM02 0.2383 9 H9 3.0818 0.6126 2.1696 H 1 AM02 0.1741 10 O1 2.0793 0.3812 -2.0377 O.3 2 H2O -0.9249 11 H2 1.3717 0.0971 -1.4667 H 2 H2O 0.4888 12 H3 1.7217 1.1085 -2.5276 H 2 H2O 0.4247 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 10 11 1 10 10 12 1 @SUBSTRUCTURE 1 AM02 1 2 H2O 2 @COMMENT COMMENT HOH...N-MEFORMAMIDE DIMER @MOLECULE HB36B 12 10 2 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0359 -0.3114 0.0348 O.2 1 AM02 -0.5817 2 C2 0.0262 -0.2083 1.2292 C.2 1 AM02 0.4971 3 N3 1.1087 -0.0429 2.0008 N.3 1 AM02 -0.7890 4 C4 2.4359 0.0278 1.4332 C.3 1 AM02 -0.2700 5 H5 -0.9007 -0.2421 1.8049 H 1 AM02 0.1374 6 H6 0.9862 0.0315 2.9873 H 1 AM02 0.4575 7 H7 2.6802 -0.8816 0.8975 H 1 AM02 0.1829 8 H8 2.5214 0.8586 0.7433 H 1 AM02 0.1831 9 H9 3.1481 0.1639 2.2362 H 1 AM02 0.1642 10 O1 0.5043 0.1647 5.0205 O.3 2 H2O -0.8838 11 H2 0.3576 -0.5605 5.6128 H 2 H2O 0.4511 12 H3 0.2206 0.9430 5.4811 H 2 H2O 0.4511 @BOND 1 1 2 2 2 2 3 am 3 2 5 1 4 3 4 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 10 11 1 10 10 12 1 @SUBSTRUCTURE 1 AM02 1 2 H2O 2 @COMMENT COMMENT N-MEFORMAMIDE...OH2 DIMER @MOLECULE HB37A 6 4 1 0 0 SMALL USER_CHARGES @ATOM 1 S1 0.3523 -0.1954 0.1658 S.3 1 RS01 -0.2320 2 H2 0.0269 0.4384 1.2844 H 1 RS01 0.1180 3 H3 1.1492 0.7697 -0.2729 H 1 RS01 0.1180 4 S1 -3.3267 0.4822 -2.3516 S.3 1 RS01 -0.2438 5 H2 -3.5029 -0.7711 -2.7487 H 1 RS01 0.1091 6 H3 -2.2490 0.2123 -1.6272 H 1 RS01 0.1308 @BOND 1 1 2 1 2 1 3 1 3 4 5 1 4 4 6 1 @SUBSTRUCTURE 1 RS01 1 @COMMENT COMMENT HSH...SH2 DIMER @MOLECULE HB38A 6 4 2 0 0 SMALL USER_CHARGES @ATOM 1 S1 -0.0434 0.0222 1.3504 S.3 1 RS01 -0.2509 2 H2 -0.0622 0.0341 0.0244 H 1 RS01 0.1272 3 H3 1.2794 0.0574 1.4378 H 1 RS01 0.1272 4 O1 -0.3037 -3.7304 1.6598 O.3 2 H2O -0.8953 5 H2 -0.2785 -2.7828 1.6198 H 2 H2O 0.4623 6 H3 -0.9717 -3.9366 2.2988 H 2 H2O 0.4295 @BOND 1 1 2 1 2 1 3 1 3 4 5 1 4 4 6 1 @SUBSTRUCTURE 1 RS01 1 2 H2O 2 @COMMENT COMMENT HOH...SH2 DIMER @MOLECULE HB39A 12 10 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0045 0.0061 -0.0003 C.3 1 ETHI -0.5664 2 C2 -0.0042 -0.0159 1.5042 C.2 1 ETHI 0.7277 3 O3 1.2120 0.0003 2.0084 O.3 1 ETHI -0.7392 4 O4 -0.9959 -0.0448 2.1692 O.2 1 ETHI -0.5901 5 H5 0.5177 0.8954 -0.3482 H 1 ETHI 0.1972 6 H6 0.5505 -0.8529 -0.3735 H 1 ETHI 0.1972 7 H7 -1.0086 -0.0076 -0.3737 H 1 ETHI 0.2010 8 H8 1.1684 -0.0148 2.9775 H 1 ETHI 0.5448 9 N1 0.6998 -0.0513 4.8180 N.3 2 NH3 -1.0633 10 H2 0.9042 -0.8665 5.3649 H 2 NH3 0.3530 11 H3 -0.2801 -0.0640 4.5990 H 2 NH3 0.3851 12 H4 0.8772 0.7514 5.3923 H 2 NH3 0.3530 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 4 2 7 3 8 1 8 9 10 1 9 9 11 1 10 9 12 1 @SUBSTRUCTURE 1 ETHI 1 2 NH3 2 @COMMENT COMMENT CH3COOH...NH3 DIMER, BIDENTATE @MOLECULE HB40A 13 12 2 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0187 -0.0696 -0.0619 N.3 1 IMID -0.7261 2 C2 0.0299 -0.1193 1.2461 C.2 1 IMID 0.3897 3 N3 1.2828 -0.1391 1.6503 N.2 1 IMID -0.6876 4 C4 2.1156 -0.1002 0.5502 C.2 1 IMID 0.0196 5 C5 1.3167 -0.0565 -0.5260 C.2 1 IMID 0.0204 6 H6 -0.8240 -0.0451 -0.6277 H 1 IMID 0.5498 7 H7 1.5458 -0.0176 -1.5677 H 1 IMID 0.3021 8 H8 3.1790 -0.1073 0.6411 H 1 IMID 0.3058 9 H9 1.5752 -0.1763 2.6044 H 1 IMID 0.4629 10 H10 -0.8318 -0.1403 1.8781 H 1 IMID 0.3208 11 O1 -2.4136 -0.0061 -1.4847 O.3 2 H2O -0.9145 12 H2 -2.8638 0.7683 -1.8012 H 2 H2O 0.4785 13 H3 -2.8715 -0.7505 -1.8571 H 2 H2O 0.4786 @BOND 1 1 2 am 2 1 5 1 3 1 6 1 4 2 3 2 5 2 10 1 6 3 4 1 7 3 9 1 8 4 5 2 9 4 8 1 10 5 7 1 11 11 12 1 12 11 13 1 @SUBSTRUCTURE 1 IMID 1 2 H2O 2 @COMMENT COMMENT IMIDAZOLIUM...OH2 DIMER @MOLECULE HB41A 11 9 2 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0006 0.0045 -0.0116 N.2 1 NC08 -0.8308 2 C2 0.0138 -0.0058 1.2925 C.2 1 NC08 0.4645 3 N3 1.0713 -0.0095 2.0376 N.3 1 NC08 -0.8499 4 H4 -0.8653 0.0068 -0.5071 H 1 NC08 0.4577 5 H5 0.8352 0.0103 -0.5612 H 1 NC08 0.4474 6 H6 -0.9315 -0.0116 1.8017 H 1 NC08 0.3149 7 H7 1.9983 -0.0053 1.6645 H 1 NC08 0.4409 8 H8 0.9423 -0.0180 3.0373 H 1 NC08 0.5142 9 O1 -0.2482 -0.0314 4.5271 O.3 2 H2O -0.9126 10 H2 -0.3933 0.7226 5.0874 H 2 H2O 0.4767 11 H3 -0.3896 -0.7931 5.0778 H 2 H2O 0.4768 @BOND 1 1 2 2 2 1 4 1 3 1 5 1 4 2 3 am 5 2 6 1 6 3 7 1 7 3 8 1 8 9 10 1 9 9 11 1 @SUBSTRUCTURE 1 NC08 1 2 H2O 2 @COMMENT COMMENT FORMAMIDINIUM...OH2 DIMER @MOLECULE HB41B 11 9 2 0 0 SMALL USER_CHARGES @ATOM 1 N1 -0.0195 -0.0069 -0.0013 N.2 1 NC08 -0.8471 2 C2 -0.0075 0.0015 1.2976 C.2 1 NC08 0.4598 3 N3 1.0758 0.0035 2.0146 N.3 1 NC08 -0.8470 4 H4 -0.8832 -0.0084 -0.4997 H 1 NC08 0.4519 5 H5 0.8406 -0.0125 -0.5204 H 1 NC08 0.4885 6 H6 -0.9512 0.0070 1.8104 H 1 NC08 0.3046 7 H7 1.9794 -0.0013 1.5754 H 1 NC08 0.4885 8 H8 1.0240 0.0103 3.0104 H 1 NC08 0.4519 9 O1 2.9166 -0.0154 -0.2912 O.3 2 H2O -0.9147 10 H2 3.4206 -0.7761 -0.5607 H 2 H2O 0.4818 11 H3 3.4232 0.7398 -0.5712 H 2 H2O 0.4818 @BOND 1 1 2 2 2 1 4 1 3 1 5 1 4 2 3 am 5 2 6 1 6 3 7 1 7 3 8 1 8 9 10 1 9 9 11 1 @SUBSTRUCTURE 1 NC08 1 2 H2O 2 @COMMENT COMMENT FORMAMIDINIUM...OH2 DIMER, CENTRAL (2 HB) @MOLECULE HB42A 9 7 2 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0018 -0.0341 -0.0043 N.2 1 NC13 -0.6983 2 C2 -0.0034 0.0297 1.2545 C.2 1 NC13 0.0179 3 H3 0.8855 -0.0328 -0.5183 H 1 NC13 0.5484 4 H4 0.9331 0.0855 1.7780 H 1 NC13 0.3093 5 H5 -0.9301 0.0285 1.7979 H 1 NC13 0.3049 6 H6 -0.8533 -0.0873 -0.5275 H 1 NC13 0.4680 7 O1 2.6102 -0.0017 -0.9362 O.3 2 H2O -0.9196 8 H2 3.1262 -0.7601 -1.1869 H 2 H2O 0.4847 9 H3 3.0811 0.7575 -1.2618 H 2 H2O 0.4847 @BOND 1 1 2 2 2 1 3 1 3 1 6 1 4 2 4 1 5 2 5 1 6 7 8 1 7 7 9 1 @SUBSTRUCTURE 1 NC13 1 2 H2O 2 @COMMENT COMMENT FORMALDEHYDEIMINIUM...OH2 DIMER @MOLECULE HB43A 11 9 2 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.0130 0.0029 -0.0093 N.3 1 VINL -0.8963 2 C2 0.0050 -0.0010 1.3776 C.2 1 VINL 0.1100 3 C3 1.0538 -0.0041 2.1853 C.2 1 VINL -0.4850 4 H4 -0.7608 -0.4738 -0.4242 H 1 VINL 0.4130 5 H5 0.8816 -0.2695 -0.4183 H 1 VINL 0.3508 6 H6 -0.9878 0.0489 1.7924 H 1 VINL 0.1741 7 H7 0.9244 0.0593 3.2491 H 1 VINL 0.1635 8 H8 2.0633 -0.0480 1.8126 H 1 VINL 0.1532 9 O1 -2.7526 -1.3056 -0.8353 O.3 2 H2O -0.8759 10 H2 -3.2004 -2.0140 -0.3929 H 2 H2O 0.4460 11 H3 -3.4187 -0.6642 -1.0431 H 2 H2O 0.4466 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 2 3 2 5 2 6 1 6 3 7 1 7 3 8 1 8 9 10 1 9 9 11 1 @SUBSTRUCTURE 1 VINL 1 2 H2O 2 @COMMENT COMMENT VINYLAMINE...OH2 DIMER @MOLECULE HB44A 10 8 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0142 0.0069 -0.0036 C.2 1 VINL -0.4802 2 C2 -0.0070 0.0030 1.3137 C.2 1 VINL 0.1830 3 O3 1.1035 -0.0190 2.0726 O.3 1 VINL -0.7536 4 H4 -0.9049 0.0248 -0.5574 H 1 VINL 0.1658 5 H5 0.9399 -0.0075 -0.5491 H 1 VINL 0.1770 6 H6 -0.9365 0.0174 1.8589 H 1 VINL 0.1703 7 H7 0.8702 -0.0179 2.9946 H 1 VINL 0.5101 8 O1 0.2338 -0.0118 4.8217 O.3 2 H2O -0.8836 9 H2 0.4523 0.7416 5.3545 H 2 H2O 0.4556 10 H3 0.4245 -0.7754 5.3507 H 2 H2O 0.4556 @BOND 1 1 2 2 2 1 4 1 3 1 5 1 4 2 3 1 5 2 6 1 6 3 7 1 7 8 9 1 8 8 10 1 @SUBSTRUCTURE 1 VINL 1 2 H2O 2 @COMMENT COMMENT T-VINYL ALCOHOL...OH2 DIMER @MOLECULE HB44B 10 8 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0009 -0.0145 -0.0025 C.2 1 VINL -0.4717 2 C2 -0.0047 0.0300 1.3101 C.2 1 VINL 0.1703 3 O3 1.1441 0.0546 2.0427 O.3 1 VINL -0.7342 4 H4 -0.9271 -0.0016 -0.5410 H 1 VINL 0.1833 5 H5 0.9188 -0.0621 -0.5583 H 1 VINL 0.2154 6 H6 -0.9134 0.0724 1.8848 H 1 VINL 0.1823 7 H7 0.9698 -0.1369 2.9523 H 1 VINL 0.4627 8 O1 3.5980 -0.0026 0.2644 O.3 2 H2O -0.9110 9 H2 2.9310 -0.1026 0.9338 H 2 H2O 0.4765 10 H3 3.7474 0.9307 0.2044 H 2 H2O 0.4264 @BOND 1 1 2 2 2 1 4 1 3 1 5 1 4 2 3 1 5 2 6 1 6 3 7 1 7 8 9 1 8 8 10 1 @SUBSTRUCTURE 1 VINL 1 2 H2O 2 @COMMENT COMMENT HOH...T-VINYL ALCOHOL DIMER @MOLECULE HB45A 17 15 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0039 0.0040 -0.0083 C.3 1 NH20 -0.2930 2 N1 -0.0016 -0.0029 1.4609 N.3 1 NH20 -0.2895 3 C3 1.3634 0.0010 2.0324 C.3 1 NH20 -0.1337 4 C4 1.3209 -0.0760 3.5484 C.3 1 NH20 -0.5027 5 O1 -0.7235 1.0641 1.9182 O.3 1 NH20 -0.6785 6 H2 -0.4653 -0.8484 1.7658 H 1 NH20 0.4141 7 H1 0.5433 -0.8514 -0.3981 H 1 NH20 0.1648 8 H3 -1.0243 -0.0152 -0.3331 H 1 NH20 0.2114 9 H4 0.4638 0.9255 -0.3298 H 1 NH20 0.2057 10 H5 1.9116 -0.8359 1.6106 H 1 NH20 0.1642 11 H6 1.8187 0.9235 1.7011 H 1 NH20 0.1994 12 H7 2.3334 -0.0874 3.9381 H 1 NH20 0.1656 13 H8 0.7946 0.7773 3.9487 H 1 NH20 0.2228 14 H9 0.8199 -0.9786 3.8832 H 1 NH20 0.1802 15 O1 -2.2197 -0.8846 3.0507 O.3 2 H2O -0.9519 16 H2 -3.1414 -0.8917 2.8347 H 2 H2O 0.4274 17 H3 -1.9031 0.0003 2.8321 H 2 H2O 0.4937 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 5 1 7 2 6 1 8 3 4 1 9 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 15 16 1 15 15 17 1 @SUBSTRUCTURE 1 NH20 1 2 H2O 2 @COMMENT COMMENT METHYLETHYLAMINE OXIDE...OHH CYCLIC DIMER @MOLECULE HB46A 17 15 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0367 -0.0189 -0.0340 C.3 1 NH21 -0.2689 2 N1 -0.0136 0.0217 1.4151 N.3 1 NH21 -0.3163 3 C3 1.3130 0.0072 2.0129 C.3 1 NH21 -0.0966 4 C4 1.2603 0.1783 3.5234 C.3 1 NH21 -0.4893 5 O1 -0.6608 -1.1536 1.8263 O.3 1 NH21 -0.6340 6 H1 0.5692 -0.8955 -0.3973 H 1 NH21 0.1576 7 H2 -0.9735 -0.0405 -0.4194 H 1 NH21 0.1831 8 H3 0.5295 0.8757 -0.3964 H 1 NH21 0.1602 9 H4 1.8269 -0.9183 1.7565 H 1 NH21 0.1593 10 H5 1.8681 0.8273 1.5696 H 1 NH21 0.1606 11 H6 2.2640 0.1848 3.9364 H 1 NH21 0.1635 12 H7 0.7825 1.1170 3.7882 H 1 NH21 0.1483 13 H8 0.7106 -0.6321 3.9849 H 1 NH21 0.1859 14 H9 -1.4733 -0.8519 2.2206 H 1 NH21 0.4841 15 O1 -2.4792 0.9218 2.7015 O.3 2 H2O -0.9100 16 H2 -1.6648 1.1717 2.2723 H 2 H2O 0.4747 17 H3 -2.4173 1.2461 3.5897 H 2 H2O 0.4377 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 5 1 7 3 4 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 15 16 1 15 15 17 1 @SUBSTRUCTURE 1 NH21 1 2 H2O 2 @COMMENT COMMENT METHYLETHYLHYDROXYLAMINE...OH2 CYCLIC @MOLECULE HB47A 11 9 2 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0147 -0.0094 -0.0229 O.3 1 CA08 -0.6814 2 C2 -0.0116 0.0017 1.2818 C.2 1 CA08 0.7032 3 C3 1.3983 0.0047 1.9081 C.2 1 CA08 0.7056 4 O4 1.4698 0.0312 3.1989 O.3 1 CA08 -0.7184 5 O5 2.3339 -0.0251 1.1764 O.2 1 CA08 -0.5542 6 O6 -1.0038 0.0029 1.9289 O.2 1 CA08 -0.5593 7 H7 0.9225 -0.0153 -0.3228 H 1 CA08 0.5088 8 H8 0.6235 0.0760 3.6658 H 1 CA08 0.5620 9 O1 -0.8053 0.1701 4.7564 O.3 2 H2O -0.9053 10 H2 -1.4806 0.1217 4.0893 H 2 H2O 0.4838 11 H3 -0.9941 -0.5075 5.3919 H 2 H2O 0.4552 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 6 2 5 3 4 1 6 3 5 2 7 4 8 1 8 9 10 1 9 9 11 1 @SUBSTRUCTURE 1 CA08 1 2 H2O 2 @COMMENT COMMENT T,T-OXALIC ACID...OHH CYCLIC DIMER @MOLECULE HB47B 11 9 2 0 0 SMALL USER_CHARGES @ATOM 1 O1 -0.0073 0.0406 -0.0010 O.3 1 CA08 -0.6580 2 C2 0.0012 0.0151 1.3089 C.2 1 CA08 0.7052 3 C3 1.4299 -0.0410 1.8625 C.2 1 CA08 0.6983 4 O4 1.4086 -0.0650 3.1767 O.3 1 CA08 -0.6745 5 O5 2.3944 -0.0591 1.1854 O.2 1 CA08 -0.4965 6 O6 -0.9587 0.0325 2.0009 O.2 1 CA08 -0.5296 7 H7 -0.9104 0.0752 -0.3038 H 1 CA08 0.4815 8 H8 2.3006 -0.0997 3.5109 H 1 CA08 0.4868 9 O1 -1.1001 -0.0177 5.2107 O.3 2 H2O -0.9132 10 H2 -2.0379 0.0098 5.0826 H 2 H2O 0.4267 11 H3 -0.7349 -0.0148 4.3349 H 2 H2O 0.4732 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 6 2 5 3 4 1 6 3 5 2 7 4 8 1 8 9 10 1 9 9 11 1 @SUBSTRUCTURE 1 CA08 1 2 H2O 2 @COMMENT COMMENT CIS,CIS-OXALIC ACID...OHH CYCLIC DIMER @MOLECULE HB47C 11 9 2 0 0 SMALL USER_CHARGES @ATOM 1 O1 0.0015 -0.0017 -0.0007 O.3 1 CA08 -0.6741 2 C2 0.0011 -0.0006 1.3025 C.2 1 CA08 0.7179 3 C3 1.4006 0.0003 1.9338 C.2 1 CA08 0.7154 4 O4 1.3986 0.0014 3.2372 O.3 1 CA08 -0.6838 5 O5 2.3729 -0.0001 1.2556 O.2 1 CA08 -0.5537 6 O6 -0.9595 -0.0003 1.9922 O.2 1 CA08 -0.5287 7 H7 0.8958 -0.0018 -0.3356 H 1 CA08 0.5084 8 H8 0.5008 0.0015 3.5663 H 1 CA08 0.5125 9 O1 4.8896 0.0042 3.1566 O.3 2 H2O -0.9035 10 H2 4.2796 0.0043 3.8812 H 2 H2O 0.4298 11 H3 4.3419 0.0025 2.3820 H 2 H2O 0.4599 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 6 2 5 3 4 1 6 3 5 2 7 4 8 1 8 9 10 1 9 9 11 1 @SUBSTRUCTURE 1 CA08 1 2 H2O 2 @COMMENT COMMENT OHH...T,T-OXALOC ACID CYCLIC DIMER @MOLECULE HB48A 13 11 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0017 0.0110 0.0018 C.2 1 MEOX -0.4690 2 C2 -0.0055 -0.0300 1.3158 C.2 1 MEOX 0.2114 3 O3 1.1274 -0.0422 2.0547 O.3 1 MEOX -0.6247 4 C4 1.0207 0.4501 3.3679 C.3 1 MEOX -0.1920 5 H5 -0.9222 -0.0279 -0.5424 H 1 MEOX 0.1838 6 H6 0.9188 0.0727 -0.5545 H 1 MEOX 0.1915 7 H7 -0.9186 -0.0865 1.8852 H 1 MEOX 0.1779 8 H8 0.7412 1.4980 3.3676 H 1 MEOX 0.1666 9 H9 0.2886 -0.1177 3.9339 H 1 MEOX 0.1572 10 H10 1.9934 0.3369 3.8201 H 1 MEOX 0.2088 11 O1 4.0672 -0.4507 1.9925 O.3 2 H2O -0.9140 12 H2 4.1849 -1.3896 1.9577 H 2 H2O 0.4265 13 H3 3.1635 -0.3024 1.7382 H 2 H2O 0.4759 @BOND 1 1 2 2 2 1 5 1 3 1 6 1 4 2 3 1 5 2 7 1 6 3 4 1 7 4 8 1 8 4 9 1 9 4 10 1 10 11 12 1 11 11 13 1 @SUBSTRUCTURE 1 MEOX 1 2 H2O 2 @COMMENT COMMENT HOH...SKEW-METHYL VINYL ETHER DIMER @MOLECULE HB49A 14 12 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0008 -0.0036 -0.0015 C.3 1 HL10 -0.4930 2 C2 -0.0024 -0.0012 1.5284 C.3 1 HL10 -0.3313 3 C3 1.4174 -0.0007 2.0719 C.3 1 HL10 -0.3742 4 CL1 1.4455 -0.0090 3.8779 CL 1 HL10 -0.1389 5 H1 0.5005 0.8753 -0.3979 H 1 HL10 0.1643 6 H2 0.5031 -0.8813 -0.3977 H 1 HL10 0.1618 7 H3 -1.0147 -0.0039 -0.3819 H 1 HL10 0.1813 8 H4 -0.5283 0.8702 1.8995 H 1 HL10 0.2149 9 H5 -0.5251 -0.8765 1.8996 H 1 HL10 0.1817 10 H6 1.9683 -0.8771 1.7667 H 1 HL10 0.2151 11 H7 1.9624 0.8808 1.7703 H 1 HL10 0.2134 12 O1 -0.9967 2.6702 3.9055 O.3 2 H2O -0.8839 13 H2 -0.5861 1.9020 4.2808 H 2 H2O 0.4554 14 H3 -0.3778 3.3742 4.0433 H 2 H2O 0.4334 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 9 1 8 3 4 1 9 3 10 1 10 3 11 1 11 12 13 1 12 12 14 1 @SUBSTRUCTURE 1 HL10 1 2 H2O 2 @COMMENT COMMENT HOH...CHLOROETHANE DIMER @MOLECULE HB50A 13 11 1 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0000 0.0000 0.0000 H 1 DIME 0.1429 2 C2 0.0000 0.0000 1.0884 C.3 1 DIME -0.1583 3 H3 1.0232 0.0000 1.4386 H 1 DIME 0.1744 4 H4 -0.4907 -0.9080 1.4336 H 1 DIME 0.1429 5 O5 -0.6220 1.1375 1.5959 O.3 1 DIME -0.6052 6 C6 -1.9606 1.2686 1.2205 C.3 1 DIME -0.1773 7 H7 -2.0605 1.3332 0.1388 H 1 DIME 0.1405 8 H8 -2.5515 0.4252 1.5728 H 1 DIME 0.1405 9 H9 -2.3341 2.1774 1.6681 H 1 DIME 0.2069 10 N10 -0.6611 3.9003 3.3292 N.3 1 DIME -1.0327 11 H11 -0.3704 3.0457 2.8911 H 1 DIME 0.3750 12 H12 -0.0518 4.6266 3.0027 H 1 DIME 0.3252 13 H13 -0.4995 3.8023 4.3140 H 1 DIME 0.3252 @BOND 1 1 2 1 2 2 5 1 3 2 4 1 4 2 3 1 5 5 6 1 6 6 9 1 7 6 8 1 8 6 7 1 9 10 11 1 10 10 13 1 11 10 12 1 @SUBSTRUCTURE 1 DIME 1 @COMMENT COMMENT H2NH...O(CH3)2 DIMER @MOLECULE HB51A 16 14 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0078 0.0068 0.0090 C.3 1 AM13 -0.2788 2 N1 -0.0008 0.0013 1.4561 N.3 1 AM13 -0.3462 3 C3 1.2012 0.0030 2.1294 C.2 1 AM13 0.7258 4 C4 1.1670 -0.4760 3.5605 C.3 1 AM13 -0.5623 5 O1 -0.9483 -0.8626 1.9683 O.3 1 AM13 -0.6282 6 H1 0.2074 -0.9797 -0.3896 H 1 AM13 0.1739 7 H2 -0.9879 0.3161 -0.3292 H 1 AM13 0.1647 8 H3 0.7346 0.7060 -0.3391 H 1 AM13 0.2097 9 O2 2.1970 0.4144 1.6067 O.2 1 AM13 -0.5923 10 H6 2.1210 -0.2461 4.0121 H 1 AM13 0.2003 11 H7 0.3668 -0.0030 4.1161 H 1 AM13 0.1874 12 H8 0.9946 -1.5450 3.5905 H 1 AM13 0.2059 13 H9 -1.6324 -0.2965 2.3190 H 1 AM13 0.5150 14 O1 -2.5306 1.3260 2.8866 O.3 2 H2O -0.8869 15 H2 -3.4304 1.5803 2.7308 H 2 H2O 0.4538 16 H3 -1.9913 2.0379 2.5668 H 2 H2O 0.4581 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 am 6 2 5 1 7 3 4 1 8 3 9 2 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 14 15 1 14 14 16 1 @SUBSTRUCTURE 1 AM13 1 2 H2O 2 @COMMENT COMMENT T-N-OH,N-Meacetamide...OH2 dimer @MOLECULE HB51B 16 14 2 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0093 -0.0059 -0.0016 C.3 1 AM13 -0.2969 2 N1 0.0034 -0.0055 1.4495 N.3 1 AM13 -0.3348 3 C3 1.2052 -0.0037 2.1327 C.2 1 AM13 0.7278 4 C4 1.1660 -0.4595 3.5713 C.3 1 AM13 -0.5611 5 O1 -0.9438 -0.8686 1.9751 O.3 1 AM13 -0.6086 6 H1 0.1717 -0.9982 -0.3981 H 1 AM13 0.1947 7 H2 -0.9780 0.3378 -0.3389 H 1 AM13 0.1776 8 H3 0.7538 0.6726 -0.3439 H 1 AM13 0.2204 9 O2 2.2007 0.3920 1.6045 O.2 1 AM13 -0.5751 10 H6 2.1228 -0.2306 4.0165 H 1 AM13 0.2114 11 H7 0.3747 0.0352 4.1211 H 1 AM13 0.1836 12 H8 0.9852 -1.5264 3.6247 H 1 AM13 0.2014 13 H9 -1.6715 -0.3240 2.2488 H 1 AM13 0.4719 14 O1 -1.5939 -3.2525 0.1692 O.3 2 H2O -0.9105 15 H2 -1.1415 -4.0285 0.4691 H 2 H2O 0.4284 16 H3 -1.4328 -2.5893 0.8294 H 2 H2O 0.4699 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 am 6 2 5 1 7 3 4 1 8 3 9 2 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 14 15 1 14 14 16 1 @SUBSTRUCTURE 1 AM13 1 2 H2O 2 @COMMENT COMMENT HOH...T-N-OH,N-Meacetamide dimer